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161796-78-7 分子结构
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5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1H-1,3-benzodiazole

ChemBase编号:73085
分子式:C17H18N3NaO3S
平均质量:367.39789
单一同位素质量:367.09665673
SMILES和InChIs

SMILES:
c1(ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C
InChI:
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1
InChIKey:
RYXPMWYHEBGTRV-UHFFFAOYSA-N

引用这个纪录

CBID:73085 http://www.chembase.cn/molecule-73085.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1H-1,3-benzodiazole
IUPAC传统名
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1,3-benzodiazole
别名
Sompraz
Zoleri
Lucen
Esopral
Axagon
Nexiam
Esomeprazole sodium
CAS号
161796-78-7
PubChem SID
162038005
PubChem CID
10959536

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S2233 external link 加入购物车 请登录
数据来源 数据ID
PubChem 10959536 external link

理论计算性质

理论计算性质

JChem
Acid pKa 17.020626  质子受体
质子供体 LogD (pH = 5.5) 0.37600845 
LogD (pH = 7.4) 0.44819438  Log P 0.4492 
摩尔折射率 94.273 cm3 极化性 39.000565 Å3
极化表面积 66.24 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

安全信息 药理学性质 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
作用靶点
ATPase expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S2233 external link
Research Area: Cancer
Biological Activity:
Esomeprazole sodium (Nexium) is a sodium salt of esomeprazole that is a potent proton pump inhibitor with an IC50 of 0.076 mg/kg. Esomeprazole sodium (Nexium) suppresses gastric acid secretion by specific inhibition of the H+/K+-ATPase in the gastric parietal cell. Esomeprazole sodium (Nexium) is used in the treatment of dyspepsia, peptic ulcer disease, gastroesophageal reflux disease and Zollinger-Ellison syndrome. Esomeprazole is the S-enantiomer of omeprazole. The S- and R-isomers of omeprazole are protonated and converted in the acidic compartment of the parietal cell forming the active inhibitor, the achiral sulphenamide. By acting specifically on the proton pump, esomeprazole blocks the final step in acid production, thus reducing gastric acidity. This effect is dose-related up to a daily dose of 20 to 40 mg and leads to inhibition of gastric acid secretion. [1][2]

参考文献

参考文献

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  • Bastaki SM et al. Mol Cell Biochem. 2008 Feb;309(1-2):167-75.
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专利

专利

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